Final Magnetic Moment3.977 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.358 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density7.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCe3Ga + CeGa |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 270.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 270.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 135.4 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 287.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 203.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 95.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 203.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 135.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 270.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 191.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 135.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 67.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 287.2 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 287.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 287.2 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 287.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 67.7 |
Al (mp-134) | <1 1 1> | <1 1 0> | 287.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 173.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 287.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 135.4 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 95.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 67.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 67.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 135.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 144.4 |
CsI (mp-614603) | <1 0 0> | <1 1 0> | 191.4 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 270.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 144.4 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 203.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 144.4 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 203.1 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 287.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 203.1 |
MgF2 (mp-1249) | <0 0 1> | <1 1 0> | 287.2 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 191.4 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 135.4 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 191.4 |
ZnO (mp-2133) | <1 0 1> | <1 0 1> | 159.5 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 270.7 |
C (mp-66) | <1 0 0> | <1 1 0> | 191.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 203.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 1 0> | 191.4 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 270.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | 95.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 135.4 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 270.7 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 0> | 191.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 95.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 135.4 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb5SiSn2 (mp-7557) | 0.6483 | 0.001 | 3 |
Ti5Sb2Rh (mp-16687) | 0.6181 | 0.030 | 3 |
Ni(TePd)2 (mp-12463) | 0.6696 | 0.000 | 3 |
Ti5CuSb2 (mp-13020) | 0.4966 | 0.002 | 3 |
Nb5GaSn2 (mp-17230) | 0.5216 | 0.000 | 3 |
Ce5Sn3 (mp-637308) | 0.3127 | 0.000 | 2 |
Cd5Au3 (mp-30371) | 0.3703 | 0.000 | 2 |
Dy5In3 (mp-568144) | 0.3277 | 0.000 | 2 |
TlTe (mp-16223) | 0.0785 | 0.150 | 2 |
Zr5Al3 (mp-16724) | 0.3058 | 0.040 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Ga_d |
Final Energy/Atom-5.2016 eV |
Corrected Energy-83.2252 eV
-83.2252 eV = -83.2252 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)